(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C19H17ClN2O5 — CID 71185182

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C19H17ClN2O5/c1-24-15-4-3-11(8-16(15)25-2)14-5-6-22(21-14)19(23)12-7-13(20)18-17(9-12)26-10-27-18/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyPZZHUDQKWSIBSK-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.34
Rot. Bonds4

About (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 71185182) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID71185182
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C19H17ClN2O5/c1-24-15-4-3-11(8-16(15)25-2)14-5-6-22(21-14)19(23)12-7-13(20)18-17(9-12)26-10-27-18/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyPZZHUDQKWSIBSK-UHFFFAOYSA-N
XLogP3.34
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 71185182) is (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc1OC.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is PZZHUDQKWSIBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-24-15-4-3-11(8-16(15)25-2)14-5-6-22(21-14)19(23)12-7-13(20)18-17(9-12)26-10-27-18/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 388.81 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 71185182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).